(6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-18-(2-((S)-2-((S)-2-((S)-2-aminopropanamido)-4-methylpentanamido)-3-hydroxypropanamido)acetamido)-12-benzyl-1-imino-9-isobutyl-15-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-20-oic acid

ID: ALA2031887

PubChem CID: 70696376

Max Phase: Preclinical

Molecular Formula: C51H78N14O13

Molecular Weight: 1095.27

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C51H78N14O13/c1-27(2)20-35(62-43(71)29(5)52)49(77)65-39(26-66)45(73)57-25-40(67)59-38(24-41(68)69)47(75)58-30(6)44(72)63-37(23-32-16-11-8-12-17-32)50(78)64-36(21-28(3)4)48(76)60-33(18-13-19-56-51(54)55)46(74)61-34(42(53)70)22-31-14-9-7-10-15-31/h7-12,14-17,27-30,33-39,66H,13,18-26,52H2,1-6H3,(H2,53,70)(H,57,73)(H,58,75)(H,59,67)(H,60,76)(H,61,74)(H,62,71)(H,63,72)(H,64,78)(H,65,77)(H,68,69)(H4,54,55,56)/t29-,30-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  NWVVZPQOYGKQLK-AKTJGQIYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2031887

   H-Ala-Leu-Ser-Gly-Asp-Ala-Phe-Leu-Arg-Phe-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1095.27

Molecular Weight (Monoisotopic): 1094.5873

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Laurencin M, Legrand B, Duval E, Henry J, Baudy-Floc'h M, Zatylny-Gaudin C, Bondon A..  (2012)  From a marine neuropeptide to antimicrobial pseudopeptides containing aza-β(3)-amino acids: structure and activity.,  55  (5): [PMID:22320306] [10.1021/jm2011595]

Source

Source(1):

• Scientific Literature